Mass weighted normal modes

Posted by Kevin Bartlett on June 28, 2001 at 11:16:36:

Hello, I would like to use the output of the mclr module in Molcas to calculate Franck-Condon factors. The program I have for the FCF calculation was written by Peter Chen, and he wrote it to accept Gaussian-style input. The normal mode output from Gaussian includes reduced mass weighted cartesian displacements for each atom in each mode. I need to know whether Molcas also reports reduced mass weighted cartesian displacements, or if they are unweighted.

Thanks very much.

Kevin Bartlett
klbartle@u.washington.edu

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• Re: Mass weighted normal modes Jonna Stalring 15:27:01 7/03/01 (0) 130.235.29.110

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: Hello, I would like to use the output of the mclr module in Molcas to calculate Franck-Condon factors. The program I have for the FCF calculation was written by Peter Chen, and he wrote it to accept Gaussian-style input. The normal mode output from Gaussian includes reduced mass weighted cartesian displacements for each atom in each mode. I need to know whether Molcas also reports reduced mass weighted cartesian displacements, or if they are unweighted. : Thanks very much. : Kevin Bartlett : klbartle@u.washington.edu